Path integral treatment of proton transport processes in bazro3
文献类型：期刊论文
| 作者 | Zhang, Qianfan1; Wahnstrom, Goran2; Bjorketun, Marten E.2,3; Gao, Shiwu1,4; Wang, Enge1 |
| 刊名 | Physical review letters
 |
| 出版日期 | 2008-11-21 |
| 卷号 | 101期号:21页码:4 |
| ISSN号 | 0031-9007 |
| DOI | 10.1103/physrevlett.101.215902 |
| 通讯作者 | Zhang, qianfan() |
| 英文摘要 | Nuclear quantum effects on proton transfer and reorientation in bazro3 is investigated theoretically using the ab initio path-integral molecular-dynamics simulation technique. the result demonstrates that adding quantum fluctuations has a large effect on, in particular, the transfer barrier. the corresponding rates and diffusion coefficient are evaluated using the path-centroid transition state theory. in contrast with what is found assuming classical mechanics for the nuclear motion, the reorientation step becomes rate limiting below 600 k. |
| WOS关键词 | SC-DOPED SRTIO3 ; MOLECULAR-DYNAMICS ; PEROVSKITE OXIDES ; HYDROGEN-BONDS ; 1ST-PRINCIPLES ; CONDUCTION ; DENSITY ; ENERGY ; SIMULATION ; DIFFUSION |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| 语种 | 英语 |
| WOS记录号 | WOS:000261141500033 |
| 出版者 | AMER PHYSICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2373670 |
| 专题 | 物理研究所 |
| 通讯作者 | Zhang, Qianfan |
| 作者单位 | 1.Chinese Acad Sci, Inst Phys, State Key Lab Surface Phys, Beijing 100190, Peoples R China 2.Chalmers, Dept Appl Sci, SE-41296 Gothenburg, Sweden 3.Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark 4.Gothenburg Univ, Dept Phys, SE-40530 Gothenburg, Sweden |
| 推荐引用方式 GB/T 7714 | Zhang, Qianfan,Wahnstrom, Goran,Bjorketun, Marten E.,et al. Path integral treatment of proton transport processes in bazro3[J]. Physical review letters,2008,101(21):4. |
| APA | Zhang, Qianfan,Wahnstrom, Goran,Bjorketun, Marten E.,Gao, Shiwu,&Wang, Enge.(2008).Path integral treatment of proton transport processes in bazro3.Physical review letters,101(21),4. |
| MLA | Zhang, Qianfan,et al."Path integral treatment of proton transport processes in bazro3".Physical review letters 101.21(2008):4. |
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